Compound Detail
CHEMBL1169756
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Basic Information
| ChEMBL ID | CHEMBL1169756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUULNQQNTCHGJQ-BZZOAKBMSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
4.04
ALogP
7
HBA
2
HBD
106.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.66
Ki 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B10 CHEMBL5983 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Aldo-keto reductase family 1 member B10 CHEMBL5983 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B10 | Ki | = | 16.0 | nM | 7.8 | Inhibition of dehydrogenase activity of N-terminal 6His-tagged AKR1B10 expressed... | 20304656 |
| Aldo-keto reductase family 1 member B10 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of reductase activity of N-terminal 6His-tagged AKR1B10 expressed in ... | 20304656 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of N-terminal 6His-tagged human aldose reductase expressed in Escheri... | 20304656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20304656 | 10.1016/j.bmc.2010.02.050 | Unchecked | 3 |
| 20304656 | 10.1016/j.bmc.2010.02.050 | Aldo-keto reductase family 1 member B10 | 2 |
| 20304656 | 10.1016/j.bmc.2010.02.050 | Aldo-keto reductase family 1 member B1 | 1 |
| 20304656 | 10.1016/j.bmc.2010.02.050 | Aldo-keto reductase family 1 member A1 | 1 |
Data from ChEMBL 36 via Core Engine